SCHEMBL9933485

SCHEMBL9933485

COC[C@@H](C)N1Cc2c(cccc2[N+](=O)[O-])C1=O

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
S100A4 P26447 2/20 0.40
PTPRC P08575 1/20 0.40
ALDH1A1 P00352 3/20 0.38
HTT P42858 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.37
TDP1 Q9NUW8 2/20 0.36
TNF P01375 1/20 0.36
RECQL P46063 2/20 0.36
MAPT P10636 1/20 0.36
KMT2A Q03164 1/20 0.36
MCL1 Q07820 1/20 0.36
RXFP1 Q9HBX9 1/20 0.36
RAB9A P51151 1/20 0.35
LMNA P02545 2/20 0.35
CA12 O43570 1/20 0.34
CA2 P00918 1/20 0.34
CA9 Q16790 1/20 0.34
CYP2D6 P10635 1/20 0.34
CYP2C9 P11712 1/20 0.34
CYP2C19 P33261 1/20 0.34

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL9932906 1.00 S100A4 (0.40) S100A4PTPRCALDH1A1HTTSMN1; SMN2
SCHEMBL9935445 0.85 S100A4 (0.41) S100A4PTPRCALDH1A1HTTTDP1
SCHEMBL7943962 0.83 S100A4 (0.43) S100A4PTPRCALDH1A1HTTSMN1; SMN2
SCHEMBL9934235 0.80 UGCG (0.39) PTPRCALDH1A1SMN1; SMN2TNFMAPT
SCHEMBL9935368 0.80 UGCG (0.39) PTPRCALDH1A1SMN1; SMN2TNFMAPT
SCHEMBL9933768 0.78 IDH1 (0.45) S100A4ALDH1A1HTTRECQLMAPT
SCHEMBL13258582 0.75 NPC1 (0.41) ALDH1A1SMN1; SMN2TNFMAPTKMT2A
SCHEMBL869069 0.74 CYP1A2 (0.42) S100A4PTPRCALDH1A1HTTRECQL
SCHEMBL22291973 0.74 ALDH1A1 (0.39) S100A4PTPRCALDH1A1RECQLMAPT
SCHEMBL6233523 0.74 NPC1 (0.41) ALDH1A1SMN1; SMN2TNFMAPTKMT2A

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120157494-A1 ISOINDOLYL COMPOUNDS HARRIS III RALPH NEW (US) 2012-06-21 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120157494-A1 ISOINDOLYL COMPOUNDS P2RX7, P2RX3, P2RX1 S100A4 1340/4885PTPRC 827/4885ALDH1A1 820/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.